REMARK Name = BDB064588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.773 -0.745 1.455 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.185 -0.512 2.417 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.106 -0.270 3.362 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.500 -0.790 0.256 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.546 0.434 0.643 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.227 -0.846 1.041 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.169 -1.051 2.026 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.248 -2.538 2.385 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.719 -2.866 2.184 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.123 -1.996 0.989 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.963 1.416 1.121 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.450 -2.478 3.345 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.229 -3.101 4.059 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.600 0.621 -0.481 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -6.959 3.182 1.026 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -6.496 1.837 0.536 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -5.300 1.867 -0.143 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -4.684 2.645 0.070 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -7.145 0.814 0.730 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -3.975 0.679 -1.912 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -5.086 0.978 -2.944 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -2.890 1.766 -2.042 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -3.352 -0.679 -2.287 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.540 -0.102 2.043 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 2.137 0.626 3.260 0.00 0.00 +0.231 C ATOM 26 O LIG 1 1.608 0.611 4.372 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 3.301 1.305 3.059 0.00 0.00 -0.328 N ATOM 28 H LIG 1 3.702 1.440 2.139 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 3.676 1.839 3.832 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.394 -1.316 1.640 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.573 -0.963 0.762 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.883 -1.074 1.239 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.966 -0.737 0.421 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.770 -0.288 -0.895 0.00 0.00 -0.018 A ATOM 35 C LIG 1 4.451 -0.187 -1.365 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.366 -0.522 -0.550 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 6.912 0.057 -1.757 0.00 0.00 -0.016 A ATOM 38 C LIG 1 7.055 -0.522 -3.032 0.00 0.00 +0.031 A ATOM 39 C LIG 1 8.140 -0.194 -3.849 0.00 0.00 +0.077 A ATOM 40 CL LIG 1 8.282 -0.925 -5.401 0.00 0.00 -0.081 Cl ATOM 41 C LIG 1 9.093 0.717 -3.403 0.00 0.00 +0.142 A ATOM 42 F LIG 1 10.141 1.046 -4.172 0.00 0.00 -0.204 F ATOM 43 C LIG 1 8.975 1.303 -2.148 0.00 0.00 +0.040 A ATOM 44 C LIG 1 7.891 0.974 -1.331 0.00 0.00 +0.011 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10